buta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene

C31H43N3O3 — CID 143501544

IUPACbuta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene
SMILESC=CC.C=CC=C.CC.CN1CCN(C(=O)c2cccc(-c3ccc(CN4CCOC4=O)cc3)c2)CC1
InChIInChI=1S/C22H25N3O3.C4H6.C3H6.C2H6/c1-23-9-11-24(12-10-23)21(26)20-4-2-3-19(15-20)18-7-5-17(6-8-18)16-25-13-14-28-22(25)27;1-3-4-2;1-3-2;1-2/h2-8,15H,9-14,16H2,1H3;3-4H,1-2H2;3H,1H2,2H3;1-2H3
InChIKeyIMADTRDEFYQQGH-UHFFFAOYSA-N
MW505.70 g/mol
LogP6.27
Rot. Bonds5

About buta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene

buta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene (PubChem CID 143501544) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is buta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene
PubChem CID143501544
Molecular FormulaC31H43N3O3
Molecular Weight505.70 g/mol
Exact Mass505.33
IUPAC Namebuta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene
SMILESC=CC.C=CC=C.CC.CN1CCN(C(=O)c2cccc(-c3ccc(CN4CCOC4=O)cc3)c2)CC1
InChIInChI=1S/C22H25N3O3.C4H6.C3H6.C2H6/c1-23-9-11-24(12-10-23)21(26)20-4-2-3-19(15-20)18-7-5-17(6-8-18)16-25-13-14-28-22(25)27;1-3-4-2;1-3-2;1-2/h2-8,15H,9-14,16H2,1H3;3-4H,1-2H2;3H,1H2,2H3;1-2H3
InChIKeyIMADTRDEFYQQGH-UHFFFAOYSA-N
XLogP6.27
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene?
The IUPAC name of buta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene (CID 143501544) is buta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene.
What is the SMILES notation for buta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene?
The canonical SMILES for buta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene is C=CC.C=CC=C.CC.CN1CCN(C(=O)c2cccc(-c3ccc(CN4CCOC4=O)cc3)c2)CC1.
What is the InChIKey of buta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene?
The InChIKey is IMADTRDEFYQQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.C4H6.C3H6.C2H6/c1-23-9-11-24(12-10-23)21(26)20-4-2-3-19(15-20)18-7-5-17(6-8-18)16-25-13-14-28-22(25)27;1-3-4-2;1-3-2;1-2/h2-8,15H,9-14,16H2,1H3;3-4H,1-2H2;3H,1H2,2H3;1-2H3.
What are the key properties of buta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene?
buta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene has a molecular weight of 505.70 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene is sourced from PubChem (CID 143501544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).